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374537-95-8 molecular structure
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methyl 3-[4-(chlorosulfonyl)phenyl]propanoate

ChemBase ID: 180127
Molecular Formular: C10H11ClO4S
Molecular Mass: 262.70994
Monoisotopic Mass: 262.00665751
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)CCC(=O)OC)Cl
Canonical SMILES:
COC(=O)CCc1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C10H11ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-3,5-6H,4,7H2,1H3
InChIKey:
MLBUSWRSGABXFY-UHFFFAOYSA-N

Cite this record

CBID:180127 http://www.chembase.cn/molecule-180127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
IUPAC Traditional name
methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
Synonyms
Methyl 3-(4-chlorosulfonyl)phenylpropionate
3-(4-Chlorosulfonylphenyl)propionic acid methyl ester
methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
3-(4-磺酰氯)苯丙酸甲酯
CAS Number
374537-95-8
MDL Number
MFCD02093942
PubChem SID
164236037
PubChem CID
23158517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23158517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.14776  LogD (pH = 7.4) 2.14776 
Log P 2.14776  Molar Refractivity 60.9299 cm3
Polarizability 24.582504 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-65°C expand Show data source
65 - 67°C expand Show data source
Hydrophobicity(logP)
0.307 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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